Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000247

Phytochemical name: Pelargonidin 3-glucoside

Synonymous chemical names:
pelargonidin-3-o-glucoside, Pelargonidin-3-glucoside, pelargonidin 3-glucoside, pelargonidin-3-glucoside

External chemical identifiers:
CID:CID_443648, ChEBI:CHEBI:31967, ZINC:ZINC000004102353, FDASRS:W623YHH61A, SureChEMBL:SCHEMBL347415

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1

InChIKey:
ABVCUBUIXWJYSE-GQUPQBGVSA-O

DeepSMILES:
OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccccc6))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO[C@@H](C)OC, cO, c[o+]c

Link to spectral information:
MSBNK-RIKEN-PR100672, MSBNK-RIKEN-PR040162, MSBNK-RIKEN-PR040161, MSBNK-RIKEN-PR100250, MSBNK-RIKEN-PR040159, MSBNK-RIKEN-PR040158, MSBNK-RIKEN-PR040157, MSBNK-RIKEN-PR040160

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP-Likeness score: 2.003

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Chemical structure download